N,N-diethyl-1-{5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 558951
• 分子式: C21H26N6OS
• 平均质量: 410.53574
• 单一同位素质量: 410.18888048
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C)c1nccc(n1)c1cccs1)CC
• InChI: InChI=1S/C21H26N6OS/c1-4-25(5-2)16-9-11-26(14-16)20(28)17-13-23-27(15(17)3)21-22-10-8-18(24-21)19-7-6-12-29-19/h6-8,10,12-13,16H,4-5,9,11,14H2,1-3H3
• InChIKey: QAJXHYYCMZHOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-{5-methyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}pyrrolidin-3-amine
• 别名: N,N-diethyl-1-({5-methyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.54208344
• LogD (pH = 7.4): 0.84719265
• Log P: 2.8025796
• 摩尔折射率: 116.7885 cm^3
• 极化性: 44.704105 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.87
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3